tert-butyl (3S)-3-[6-chloro-3-[(2-chloro-3-fluorophenyl)carbamoylamino]-2-hydroxyphenyl]sulfonylpiperidine-1-carboxylate

C23H26Cl2FN3O6S — CID 50997128

IUPACtert-butyl (3S)-3-[6-chloro-3-[(2-chloro-3-fluorophenyl)carbamoylamino]-2-hydroxyphenyl]sulfonylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(F)c3Cl)c2O)C1
InChIInChI=1S/C23H26Cl2FN3O6S/c1-23(2,3)35-22(32)29-11-5-6-13(12-29)36(33,34)20-14(24)9-10-17(19(20)30)28-21(31)27-16-8-4-7-15(26)18(16)25/h4,7-10,13,30H,5-6,11-12H2,1-3H3,(H2,27,28,31)/t13-/m0/s1
InChIKeyRNUMBXNIFXPZOG-ZDUSSCGKSA-N
MW562.45 g/mol
LogP5.66
Rot. Bonds4

About tert-butyl (3S)-3-[6-chloro-3-[(2-chloro-3-fluorophenyl)carbamoylamino]-2-hydroxyphenyl]sulfonylpiperidine-1-carboxylate

tert-butyl (3S)-3-[6-chloro-3-[(2-chloro-3-fluorophenyl)carbamoylamino]-2-hydroxyphenyl]sulfonylpiperidine-1-carboxylate (PubChem CID 50997128) has the molecular formula C23H26Cl2FN3O6S and a molecular weight of 562.45 g/mol. Its IUPAC name is tert-butyl (3S)-3-[6-chloro-3-[(2-chloro-3-fluorophenyl)carbamoylamino]-2-hydroxyphenyl]sulfonylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[6-chloro-3-[(2-chloro-3-fluorophenyl)carbamoylamino]-2-hydroxyphenyl]sulfonylpiperidine-1-carboxylate
PubChem CID50997128
Molecular FormulaC23H26Cl2FN3O6S
Molecular Weight562.45 g/mol
Exact Mass561.09
IUPAC Nametert-butyl (3S)-3-[6-chloro-3-[(2-chloro-3-fluorophenyl)carbamoylamino]-2-hydroxyphenyl]sulfonylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(F)c3Cl)c2O)C1
InChIInChI=1S/C23H26Cl2FN3O6S/c1-23(2,3)35-22(32)29-11-5-6-13(12-29)36(33,34)20-14(24)9-10-17(19(20)30)28-21(31)27-16-8-4-7-15(26)18(16)25/h4,7-10,13,30H,5-6,11-12H2,1-3H3,(H2,27,28,31)/t13-/m0/s1
InChIKeyRNUMBXNIFXPZOG-ZDUSSCGKSA-N
XLogP5.66
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.45
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[6-chloro-3-[(2-chloro-3-fluorophenyl)carbamoylamino]-2-hydroxyphenyl]sulfonylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[6-chloro-3-[(2-chloro-3-fluorophenyl)carbamoylamino]-2-hydroxyphenyl]sulfonylpiperidine-1-carboxylate (CID 50997128) is tert-butyl (3S)-3-[6-chloro-3-[(2-chloro-3-fluorophenyl)carbamoylamino]-2-hydroxyphenyl]sulfonylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[6-chloro-3-[(2-chloro-3-fluorophenyl)carbamoylamino]-2-hydroxyphenyl]sulfonylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[6-chloro-3-[(2-chloro-3-fluorophenyl)carbamoylamino]-2-hydroxyphenyl]sulfonylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(F)c3Cl)c2O)C1.
What is the InChIKey of tert-butyl (3S)-3-[6-chloro-3-[(2-chloro-3-fluorophenyl)carbamoylamino]-2-hydroxyphenyl]sulfonylpiperidine-1-carboxylate?
The InChIKey is RNUMBXNIFXPZOG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H26Cl2FN3O6S/c1-23(2,3)35-22(32)29-11-5-6-13(12-29)36(33,34)20-14(24)9-10-17(19(20)30)28-21(31)27-16-8-4-7-15(26)18(16)25/h4,7-10,13,30H,5-6,11-12H2,1-3H3,(H2,27,28,31)/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[6-chloro-3-[(2-chloro-3-fluorophenyl)carbamoylamino]-2-hydroxyphenyl]sulfonylpiperidine-1-carboxylate?
tert-butyl (3S)-3-[6-chloro-3-[(2-chloro-3-fluorophenyl)carbamoylamino]-2-hydroxyphenyl]sulfonylpiperidine-1-carboxylate has a molecular weight of 562.45 g/mol, XLogP of 5.66, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[6-chloro-3-[(2-chloro-3-fluorophenyl)carbamoylamino]-2-hydroxyphenyl]sulfonylpiperidine-1-carboxylate is sourced from PubChem (CID 50997128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).